N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide

C24H31FN6O4S — CID 21061388

About N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide

N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide (PubChem CID 21061388) has the molecular formula C24H31FN6O4S and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide
• PubChem CID: 21061388
• Molecular Formula: C24H31FN6O4S
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.21
• IUPAC Name: N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide
• SMILES: CC(C)(CF)C(=O)Nc1cccc(NS(=O)(=O)c2ccc(-c3noc(CCNCCCN)n3)cc2)c1
• InChI: InChI=1S/C24H31FN6O4S/c1-24(2,16-25)23(32)28-18-5-3-6-19(15-18)31-36(33,34)20-9-7-17(8-10-20)22-29-21(35-30-22)11-14-27-13-4-12-26/h3,5-10,15,27,31H,4,11-14,16,26H2,1-2H3,(H,28,32)
• InChIKey: SESZGFATAIMPCK-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 152.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide?

The IUPAC name of N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide (CID 21061388) is N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide.

What is the SMILES notation for N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide?

The canonical SMILES for N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide is CC(C)(CF)C(=O)Nc1cccc(NS(=O)(=O)c2ccc(-c3noc(CCNCCCN)n3)cc2)c1.

What is the InChIKey of N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide?

The InChIKey is SESZGFATAIMPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O4S/c1-24(2,16-25)23(32)28-18-5-3-6-19(15-18)31-36(33,34)20-9-7-17(8-10-20)22-29-21(35-30-22)11-14-27-13-4-12-26/h3,5-10,15,27,31H,4,11-14,16,26H2,1-2H3,(H,28,32).

What are the key properties of N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide?

N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide has a molecular weight of 518.62 g/mol, XLogP of 2.95, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 21061388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).